Semi-empirical Molecular Orbital Energy Levels of the Hexammine and Chloroammine Complexes of Co(IV)

Using the recently proposed reciprocal mean for the semi-empirical evaluation of resonance integrals, as well as approximate SCF wave functions for Co , the one-electron molecular energy levels of Co (NH ) , Co (NH ) Cl , and Co (NH ) Cl have been redetermined within the WOLFSBERG–HELMHOLZ approximation. The outcome of the study fits remarkably well with the observed electronic transitions in the u.v. spectra of these complexes and prompts different band assignments than previously suggested.